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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -94.2130560 | -94.5760422 | 0.3629861 | 0.0000000 | 94.5760422 | ||||||
cm-1 | 7675.1 | 8427.7 | -752.6 | ||||||||
eV | -2563.668 | 0.952 | -2562.716 | -2573.545 | 1.045 | -2572.500 | 9.877 | -0.093 | 9.784 | 0.000 | 2573.545 |